[gmx-users] A question on Berendsen NVT ensemble

Lianqing Zheng lzheng at me.rochester.edu
Tue Apr 30 21:22:52 CEST 2002

The material is still silica SiO2. Yes, I am trying to get liquid silica
(then cool it down to get amorphous silica). So you are suggesting to use
a smaller density at this temperature?



On Tue, 30 Apr 2002, David van der Spoel wrote:

>On Tue, 30 Apr 2002, Lianqing Zheng wrote:
>>Thanks, David. The density is about 2.2g/cm^3(1536 atoms in a cubic of a
>>length of 2.866nm.) I found that the initial pressure is very high
>>(~10^10Pa). Is it also due to the high density?
>Of course there is a correlation. You didn't say what material this is,
>but if it is physical to have such a density at this temperature your
>model is not good enough. However at 7000K even tungsten is a liquid
>(or gas?) ... On the other hand, diamond has higher density and very high
>melting point.
>Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
>Husargatan 3, Box 576,  	75123 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
>spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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